4-[4-(ethanesulfonyl)piperazin-1-yl]-2-methyl-6-(piperidin-4-yl)pyrimidine

• ChemBase编号: 828351
• 分子式: C16H27N5O2S
• 平均质量: 353.48288
• 单一同位素质量: 353.18854613
• SMILES: S(=O)(=O)(N1CCN(c2nc(nc(c2)C2CCNCC2)C)CC1)CC
• Canonical SMILES: CCS(=O)(=O)N1CCN(CC1)c1cc(nc(n1)C)C1CCNCC1
• InChI: InChI=1S/C16H27N5O2S/c1-3-24(22,23)21-10-8-20(9-11-21)16-12-15(18-13(2)19-16)14-4-6-17-7-5-14/h12,14,17H,3-11H2,1-2H3
• InChIKey: JXBYBDLJUYWQKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(ethanesulfonyl)piperazin-1-yl]-2-methyl-6-(piperidin-4-yl)pyrimidine
• IUPAC传统名: 4-[4-(ethanesulfonyl)piperazin-1-yl]-2-methyl-6-(piperidin-4-yl)pyrimidine
• 别名: 4-[4-(ethylsulfonyl)piperazin-1-yl]-2-methyl-6-piperidin-4-ylpyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.603606
• LogD (pH = 7.4): -1.6640675
• Log P: 0.8334187
• 摩尔折射率: 95.9066 cm^3
• 极化性: 37.026737 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.27
• LOG S: -2.31
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3